tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate

C17H28N2O3 — CID 96517781

IUPACtert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCN1C(=O)C1CC=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(21)18(4)12-14-10-7-11-19(14)15(20)13-8-5-6-9-13/h5-6,13-14H,7-12H2,1-4H3/t14-/m0/s1
InChIKeyGOGSNOMQWRHVGO-AWEZNQCLSA-N
MW308.42 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate (PubChem CID 96517781) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
PubChem CID96517781
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate
SMILESCN(C[C@@H]1CCCN1C(=O)C1CC=CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(21)18(4)12-14-10-7-11-19(14)15(20)13-8-5-6-9-13/h5-6,13-14H,7-12H2,1-4H3/t14-/m0/s1
InChIKeyGOGSNOMQWRHVGO-AWEZNQCLSA-N
XLogP2.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(2-cyclopent-2-en-1-ylacetyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 71862109
Tert-butyl 4-[cyclopent-3-ene-1-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 72003842
Tert-butyl 4-[2-(2-oxo-3-prop-1-enylpyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 53962288
tert-butyl (7R,13R)-13-methyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
CID 58135011
tert-butyl (7R,13R)-13-ethyl-2-oxo-1,4-diazatricyclo[8.3.0.03,7]tridec-8-ene-4-carboxylate
CID 58135017
Tert-butyl 2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]pyrrole-1-carboxylate
CID 68765962
tert-butyl (2S,3S)-2-[(E)-but-1-enyl]-3-methylpyrrolidine-1-carboxylate
CID 71130275
tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 90728504
Tert-butyl 2-[hex-5-enyl(methyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 90729926
tert-butyl N-[(E,4S)-2-methyl-8-oxo-8-pyrrolidin-1-yloct-5-en-4-yl]iminocarbamate
CID 118600845
tert-butyl N-[1-acetyl-4-(5-methylcyclohepta-1,6-dien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 144002206
tert-butyl (2S,4R)-2-(2-ethenylpyrrolidine-1-carbonyl)-4-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 144118658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate (CID 96517781) is tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate is CN(C[C@@H]1CCCN1C(=O)C1CC=CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate?
The InChIKey is GOGSNOMQWRHVGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17(2,3)22-16(21)18(4)12-14-10-7-11-19(14)15(20)13-8-5-6-9-13/h5-6,13-14H,7-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate has a molecular weight of 308.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 96517781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).