(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C17H22Cl2N2O4 — CID 86722683

IUPAC(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C17H22Cl2N2O4/c1-17(2,3)25-15(22)20-14-4-5-21(9-14)16(23)24-10-11-6-12(18)8-13(19)7-11/h6-8,14H,4-5,9-10H2,1-3H3,(H,20,22)
InChIKeyFGUQXZRTLDYVNU-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.23
Rot. Bonds3

About (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 86722683) has the molecular formula C17H22Cl2N2O4 and a molecular weight of 389.28 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID86722683
Molecular FormulaC17H22Cl2N2O4
Molecular Weight389.28 g/mol
Exact Mass388.10
IUPAC Name(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C17H22Cl2N2O4/c1-17(2,3)25-15(22)20-14-4-5-21(9-14)16(23)24-10-11-6-12(18)8-13(19)7-11/h6-8,14H,4-5,9-10H2,1-3H3,(H,20,22)
InChIKeyFGUQXZRTLDYVNU-UHFFFAOYSA-N
XLogP4.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 86722673
2-chloroethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 70003507
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
CID 165176941
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
4-[(3,5-dichlorophenyl)methoxycarbonylamino]piperidine-1-carboxylic acid
CID 90219295
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 86722683) is (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is FGUQXZRTLDYVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O4/c1-17(2,3)25-15(22)20-14-4-5-21(9-14)16(23)24-10-11-6-12(18)8-13(19)7-11/h6-8,14H,4-5,9-10H2,1-3H3,(H,20,22).
What are the key properties of (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 389.28 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86722683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).