tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate

C16H24N2O3 — CID 95240515

IUPACtert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
SMILESCOc1ccc([C@H]2CNC[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-14-10-17-9-13(14)11-5-7-12(20-4)8-6-11/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)/t13-,14-/m1/s1
InChIKeyNTUSMEQMZHLYMM-ZIAGYGMSSA-N
MW292.38 g/mol
LogP2.28
Rot. Bonds3

About tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate (PubChem CID 95240515) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
PubChem CID95240515
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
SMILESCOc1ccc([C@H]2CNC[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-14-10-17-9-13(14)11-5-7-12(20-4)8-6-11/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)/t13-,14-/m1/s1
InChIKeyNTUSMEQMZHLYMM-ZIAGYGMSSA-N
XLogP2.28
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
CID 140853603
tert-butyl N-[(3S)-4-(4-methoxyphenyl)-6-oxopiperidin-3-yl]carbamate
CID 134361248
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
CID 129408277
tert-butyl N-[(2S,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 135251327
tert-butyl N-[(3S,4R)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
CID 57366582
tert-butyl N-[(3R,4R)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]carbamate
CID 129493172
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[(3R)-4-[4-(hydroxymethyl)phenyl]piperidin-3-yl]carbamate
CID 134359003
tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate
CID 121199439
tert-butyl N-[1,3-bis(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 175099449

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate (CID 95240515) is tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate is COc1ccc([C@H]2CNC[C@H]2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is NTUSMEQMZHLYMM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-14-10-17-9-13(14)11-5-7-12(20-4)8-6-11/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)/t13-,14-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 292.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 95240515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).