tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate

C16H22N2O4 — CID 129408277

IUPACtert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(19)18-12-8-17-7-11(12)10-4-5-13-14(6-10)21-9-20-13/h4-6,11-12,17H,7-9H2,1-3H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyXHWADQQRFKBFGM-VXGBXAGGSA-N
MW306.36 g/mol
LogP2.00
Rot. Bonds2

About tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate (PubChem CID 129408277) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
PubChem CID129408277
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nametert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CNC[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(19)18-12-8-17-7-11(12)10-4-5-13-14(6-10)21-9-20-13/h4-6,11-12,17H,7-9H2,1-3H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyXHWADQQRFKBFGM-VXGBXAGGSA-N
XLogP2.00
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)pyrrolidin-3-yl]carbamate
CID 95240515
tert-butyl N-[(3S,4R)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
CID 57366582
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
tert-butyl N-[(1R,2R)-2-(1,3-benzodioxole-5-carbonylamino)cycloheptyl]carbamate
CID 71886715
tert-butyl N-[(3R,4R)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]carbamate
CID 129493172
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
tert-butyl N-[4-(5-bromofuran-2-yl)pyrrolidin-3-yl]carbamate
CID 121199439
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 66691976
tert-butyl N-[(3S,4S)-4-(4-methoxyphenyl)piperidin-3-yl]carbamate
CID 140853603
tert-butyl N-(4-tert-butylpyrrolidin-3-yl)carbamate
CID 121207555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate (CID 129408277) is tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is XHWADQQRFKBFGM-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(19)18-12-8-17-7-11(12)10-4-5-13-14(6-10)21-9-20-13/h4-6,11-12,17H,7-9H2,1-3H3,(H,18,19)/t11-,12-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 306.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 129408277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).