1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate

C31H42ClN3O5 — CID 154933000

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc(Cl)cc(N[C@@H]3CCCC(c4ccccc4)(N(C)C)C3)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H42ClN3O5/c1-30(2,3)40-29(37)35-20-26(18-27(35)28(36)38-6)39-25-16-22(32)15-24(17-25)33-23-13-10-14-31(19-23,34(4)5)21-11-8-7-9-12-21/h7-9,11-12,15-17,23,26-27,33H,10,13-14,18-20H2,1-6H3/t23-,26+,27+,31?/m1/s1
InChIKeyXWYRJEUDMVHFFW-WOAJTTNTSA-N
MW572.15 g/mol
LogP6.08
Rot. Bonds7

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 154933000) has the molecular formula C31H42ClN3O5 and a molecular weight of 572.15 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate
PubChem CID154933000
Molecular FormulaC31H42ClN3O5
Molecular Weight572.15 g/mol
Exact Mass571.28
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2cc(Cl)cc(N[C@@H]3CCCC(c4ccccc4)(N(C)C)C3)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H42ClN3O5/c1-30(2,3)40-29(37)35-20-26(18-27(35)28(36)38-6)39-25-16-22(32)15-24(17-25)33-23-13-10-14-31(19-23,34(4)5)21-11-8-7-9-12-21/h7-9,11-12,15-17,23,26-27,33H,10,13-14,18-20H2,1-6H3/t23-,26+,27+,31?/m1/s1
InChIKeyXWYRJEUDMVHFFW-WOAJTTNTSA-N
XLogP6.08
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.15
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-chloro-3-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylate
CID 153607083
(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid
CID 153607084
(2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid
CID 153607094
(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
CID 154927965
(2S,4S)-4-[2-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid
CID 154928032
(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]pyrrolidine-2-carboxylic acid
CID 154928034
(2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-2-carboxylic acid
CID 154928051
(2S,4S)-4-[3-[[4-(dimethylamino)-4-phenylcyclohexyl]amino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
CID 154928054
(2S,4S)-4-[2-chloro-5-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-3-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 154928063
(2S,4S)-4-[2-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 154928066
(2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]pyrrolidine-1,2-dicarboxylic acid
CID 154928072
(2S,4S)-4-[4-chloro-3-[[4-(dimethylamino)-4-phenylcyclohexyl]-methylamino]-5-fluorophenoxy]-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 154928084

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate (CID 154933000) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Oc2cc(Cl)cc(N[C@@H]3CCCC(c4ccccc4)(N(C)C)C3)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is XWYRJEUDMVHFFW-WOAJTTNTSA-N. The full InChI is InChI=1S/C31H42ClN3O5/c1-30(2,3)40-29(37)35-20-26(18-27(35)28(36)38-6)39-25-16-22(32)15-24(17-25)33-23-13-10-14-31(19-23,34(4)5)21-11-8-7-9-12-21/h7-9,11-12,15-17,23,26-27,33H,10,13-14,18-20H2,1-6H3/t23-,26+,27+,31?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 572.15 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-chloro-5-[[(1R)-3-(dimethylamino)-3-phenylcyclohexyl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 154933000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).