tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate

C18H26ClN3O3 — CID 97071961

IUPACtert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
SMILESCN1CC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O3/c1-18(2,3)25-17(24)20-11-15(23)21-14-9-10-22(4)16(14)12-5-7-13(19)8-6-12/h5-8,14,16H,9-11H2,1-4H3,(H,20,24)(H,21,23)/t14-,16-/m1/s1
InChIKeyFWKTXORBRZUAIV-GDBMZVCRSA-N
MW367.88 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 97071961) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
PubChem CID97071961
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Nametert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
SMILESCN1CC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O3/c1-18(2,3)25-17(24)20-11-15(23)21-14-9-10-22(4)16(14)12-5-7-13(19)8-6-12/h5-8,14,16H,9-11H2,1-4H3,(H,20,24)(H,21,23)/t14-,16-/m1/s1
InChIKeyFWKTXORBRZUAIV-GDBMZVCRSA-N
XLogP2.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 98794878
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-4,4,4-trifluorobutanamide
CID 75392846
4-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 122008177
N-[(2R,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]pyridine-4-carboxamide
CID 124777214
5-[[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]furan-3-carboxylic acid
CID 167847736
1-[4-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]piperidin-1-yl]ethanone
CID 99108546
(2S,4S)-N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
CID 120640597
3-[[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122032243
N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopiperidine-2-carboxamide
CID 146150244
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
2-(4-chlorophenyl)-1-methyl-N-(2-methylpropyl)pyrrolidin-3-amine
CID 166093282
tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate (CID 97071961) is tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate is CN1CC[C@@H](NC(=O)CNC(=O)OC(C)(C)C)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is FWKTXORBRZUAIV-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-18(2,3)25-17(24)20-11-15(23)21-14-9-10-22(4)16(14)12-5-7-13(19)8-6-12/h5-8,14,16H,9-11H2,1-4H3,(H,20,24)(H,21,23)/t14-,16-/m1/s1.
What are the key properties of tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 367.88 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 97071961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).