tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate

C18H31FN2O4 — CID 58778460

IUPACtert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(NC[C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31FN2O4/c1-18(2,3)25-17(23)21-11-13(19)9-15(21)10-20-14-7-5-12(6-8-14)16(22)24-4/h12-15,20H,5-11H2,1-4H3/t12?,13-,14?,15-/m0/s1
InChIKeyFXBRRDLVPASLLO-SHWKFHJASA-N
MW358.45 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58778460) has the molecular formula C18H31FN2O4 and a molecular weight of 358.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID58778460
Molecular FormulaC18H31FN2O4
Molecular Weight358.45 g/mol
Exact Mass358.23
IUPAC Nametert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C1CCC(NC[C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31FN2O4/c1-18(2,3)25-17(23)21-11-13(19)9-15(21)10-20-14-7-5-12(6-8-14)16(22)24-4/h12-15,20H,5-11H2,1-4H3/t12?,13-,14?,15-/m0/s1
InChIKeyFXBRRDLVPASLLO-SHWKFHJASA-N
XLogP2.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-fluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 75217731
tert-butyl 4-fluoro-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 25001212
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
1-O-tert-butyl 3-O-methyl (3S,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 86336983
tert-butyl 2-[[(3-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate
CID 112753639
1-O,4-O-ditert-butyl 2-O-methyl (2R,3S)-3-[(cyclopropylamino)methyl]piperazine-1,2,4-tricarboxylate
CID 118359707
tert-butyl (2R,5R)-5-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 134827916
tert-butyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate
CID 66705198
tert-butyl (2S,4S)-4-amino-2-[(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 58778520
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl 2-[[(4,4-dimethylcyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 106633982

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate (CID 58778460) is tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate is COC(=O)C1CCC(NC[C@@H]2C[C@H](F)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FXBRRDLVPASLLO-SHWKFHJASA-N. The full InChI is InChI=1S/C18H31FN2O4/c1-18(2,3)25-17(23)21-11-13(19)9-15(21)10-20-14-7-5-12(6-8-14)16(22)24-4/h12-15,20H,5-11H2,1-4H3/t12?,13-,14?,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 358.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-fluoro-2-[[(4-methoxycarbonylcyclohexyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58778460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).