tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate

C19H24N2O4 — CID 174561164

IUPACtert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate
SMILESC=C1CN(OCc2ccccc2)C(=C=O)[C@@]1(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24N2O4/c1-14-11-21(24-13-15-9-7-6-8-10-15)16(12-22)19(14,5)20-17(23)25-18(2,3)4/h6-10H,1,11,13H2,2-5H3,(H,20,23)/t19-/m0/s1
InChIKeyRDQAMTBDTTVFQY-IBGZPJMESA-N
MW344.41 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate (PubChem CID 174561164) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate
PubChem CID174561164
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nametert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate
SMILESC=C1CN(OCc2ccccc2)C(=C=O)[C@@]1(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24N2O4/c1-14-11-21(24-13-15-9-7-6-8-10-15)16(12-22)19(14,5)20-17(23)25-18(2,3)4/h6-10H,1,11,13H2,2-5H3,(H,20,23)/t19-/m0/s1
InChIKeyRDQAMTBDTTVFQY-IBGZPJMESA-N
XLogP2.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-methyl-4-oxo-2-(oxomethylidene)-1-phenylmethoxypyrrolidine-3-carboxylate
CID 174546588
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
tert-butyl N-(2,2,6,6-tetramethyl-1-phenylmethoxypiperidin-4-yl)carbamate
CID 58420812
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl N-[(1S)-1-methyl-2-phenylmethoxycyclobutyl]carbamate
CID 70826140
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
benzyl 6a-methyl-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71081748
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate (CID 174561164) is tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate is C=C1CN(OCc2ccccc2)C(=C=O)[C@@]1(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate?
The InChIKey is RDQAMTBDTTVFQY-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24N2O4/c1-14-11-21(24-13-15-9-7-6-8-10-15)16(12-22)19(14,5)20-17(23)25-18(2,3)4/h6-10H,1,11,13H2,2-5H3,(H,20,23)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate has a molecular weight of 344.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-methyl-4-methylidene-2-(oxomethylidene)-1-phenylmethoxypyrrolidin-3-yl]carbamate is sourced from PubChem (CID 174561164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).