benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate

C21H30N2O3 — CID 101433940

IUPACbenzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC(C)(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C21H30N2O3/c1-6-21(4,5)18(19(24)23-15(2)12-13-16(23)3)22-20(25)26-14-17-10-8-7-9-11-17/h6-11,15-16,18H,1,12-14H2,2-5H3,(H,22,25)/t15-,16-,18+/m1/s1
InChIKeyZMZXPFLKJBECNT-NUJGCVRESA-N
MW358.48 g/mol
LogP3.89
Rot. Bonds6

About benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate

benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate (PubChem CID 101433940) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate
PubChem CID101433940
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namebenzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate
SMILESC=CC(C)(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C21H30N2O3/c1-6-21(4,5)18(19(24)23-15(2)12-13-16(23)3)22-20(25)26-14-17-10-8-7-9-11-17/h6-11,15-16,18H,1,12-14H2,2-5H3,(H,22,25)/t15-,16-,18+/m1/s1
InChIKeyZMZXPFLKJBECNT-NUJGCVRESA-N
XLogP3.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15295900
benzyl N-[(2R)-1-hydroxy-3,3-dimethylpent-4-en-2-yl]carbamate
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benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
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(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
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benzyl N-[(2S,3R)-1-[2,5-bis(dimethylamino)pyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 101410890
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CID 168869008
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
methyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168917474
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
3-(4-tert-butylcyclohexyl)-3-(phenylmethoxycarbonylamino)propanoic acid
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methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate (CID 101433940) is benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate is C=CC(C)(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1[C@H](C)CC[C@H]1C.
What is the InChIKey of benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate?
The InChIKey is ZMZXPFLKJBECNT-NUJGCVRESA-N. The full InChI is InChI=1S/C21H30N2O3/c1-6-21(4,5)18(19(24)23-15(2)12-13-16(23)3)22-20(25)26-14-17-10-8-7-9-11-17/h6-11,15-16,18H,1,12-14H2,2-5H3,(H,22,25)/t15-,16-,18+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate?
benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate has a molecular weight of 358.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 101433940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).