benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate

C21H29N3O4 — CID 71462879

IUPACbenzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C21H29N3O4/c1-2-19(25)22-13-7-6-12-18(20(26)24-14-8-9-15-24)23-21(27)28-16-17-10-4-3-5-11-17/h2-5,10-11,18H,1,6-9,12-16H2,(H,22,25)(H,23,27)/t18-/m0/s1
InChIKeyVXVQQCCBNJJIAL-SFHVURJKSA-N
MW387.48 g/mol
LogP2.38
Rot. Bonds10

About benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate (PubChem CID 71462879) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate
PubChem CID71462879
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namebenzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C21H29N3O4/c1-2-19(25)22-13-7-6-12-18(20(26)24-14-8-9-15-24)23-21(27)28-16-17-10-4-3-5-11-17/h2-5,10-11,18H,1,6-9,12-16H2,(H,22,25)(H,23,27)/t18-/m0/s1
InChIKeyVXVQQCCBNJJIAL-SFHVURJKSA-N
XLogP2.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate (CID 71462879) is benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate?
The InChIKey is VXVQQCCBNJJIAL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-19(25)22-13-7-6-12-18(20(26)24-14-8-9-15-24)23-21(27)28-16-17-10-4-3-5-11-17/h2-5,10-11,18H,1,6-9,12-16H2,(H,22,25)(H,23,27)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate has a molecular weight of 387.48 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate is sourced from PubChem (CID 71462879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).