tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate

C12H22N2O4 — CID 141093114

IUPACtert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate
SMILESC=CCO[C@H]1CNC[C@@]1(O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-5-6-17-9-7-13-8-12(9,16)14-10(15)18-11(2,3)4/h5,9,13,16H,1,6-8H2,2-4H3,(H,14,15)/t9-,12-/m0/s1
InChIKeyDKAQZDHAGNILLS-CABZTGNLSA-N
MW258.32 g/mol
LogP0.37
Rot. Bonds4

About tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate (PubChem CID 141093114) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate
PubChem CID141093114
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate
SMILESC=CCO[C@H]1CNC[C@@]1(O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-5-6-17-9-7-13-8-12(9,16)14-10(15)18-11(2,3)4/h5,9,13,16H,1,6-8H2,2-4H3,(H,14,15)/t9-,12-/m0/s1
InChIKeyDKAQZDHAGNILLS-CABZTGNLSA-N
XLogP0.37
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R,4S)-4-ethyl-3-methylpyrrolidin-3-yl]carbamate
CID 68861367
tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
tert-butyl N-[(1S,2S)-2-ethenyl-1-iodocyclopropyl]carbamate
CID 89201848
tert-butyl N-[3-(fluoromethyl)azetidin-3-yl]carbamate
CID 135392464
tert-butyl N-[(3S)-4,4-dimethylpyrrolidin-3-yl]carbamate
CID 45092197
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
3,4-bis(ethenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 156652644
tert-butyl N-[[(3aR,6aS)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455617
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
tert-butyl N-[(1R,2R)-1-[(4,4-dimethylpent-2-enoxycarbonylamino)methyl]-2-ethenylcyclopropyl]carbamate
CID 176719507
(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxypyrrolidine-1-carboxylic acid
CID 67286151
tert-butyl N-[(3aS,6aR)-5-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]carbamate
CID 69173106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate (CID 141093114) is tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate is C=CCO[C@H]1CNC[C@@]1(O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate?
The InChIKey is DKAQZDHAGNILLS-CABZTGNLSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-5-6-17-9-7-13-8-12(9,16)14-10(15)18-11(2,3)4/h5,9,13,16H,1,6-8H2,2-4H3,(H,14,15)/t9-,12-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate has a molecular weight of 258.32 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-hydroxy-4-prop-2-enoxypyrrolidin-3-yl]carbamate is sourced from PubChem (CID 141093114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).