benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate

C22H30N2O4 — CID 160956703

IUPACbenzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate
SMILESC=CC(=O)NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C22H30N2O4/c1-2-20(25)23-13-7-6-12-19(22(27)24-14-8-9-15-24)16-21(26)28-17-18-10-4-3-5-11-18/h2-5,10-11,19H,1,6-9,12-17H2,(H,23,25)/t19-/m1/s1
InChIKeySWMDORHNKLPURT-LJQANCHMSA-N
MW386.49 g/mol
LogP2.83
Rot. Bonds11

About benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate

benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate (PubChem CID 160956703) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate.

Molecular Properties

Compound Namebenzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate
PubChem CID160956703
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Namebenzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate
SMILESC=CC(=O)NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C22H30N2O4/c1-2-20(25)23-13-7-6-12-19(22(27)24-14-8-9-15-24)16-21(26)28-17-18-10-4-3-5-11-18/h2-5,10-11,19H,1,6-9,12-17H2,(H,23,25)/t19-/m1/s1
InChIKeySWMDORHNKLPURT-LJQANCHMSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
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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Related Compounds

ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11444522
acs.jmedchem.1c00409_ST.207
CID 73352114
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-pyrrolidin-1-ylhexan-2-yl]carbamate
CID 71462879
ethyl (E,4S)-4-[[(2R)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 154732690
ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(2-methylpropyl)-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 154732779
N-cyclohexyl-5-oxo-2-phenyloxolane-3-carboxamide
CID 2947775
ethyl (E,4S)-7-amino-4-(benzyloxycarbonylamino)-7-oxo-hept-2-enoate
CID 6478311
Benzyl 3-(5-oxopyrrolidin-2-YL)propanoate
CID 15588871
4-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-4-methyl-pentanoylamino]-5-(2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
CID 72963936
benzyl (E)-3-(5-oxopyrrolidin-2-yl)prop-2-enoate
CID 13803382
ethyl (E)-7-amino-7-oxo-4-(phenylmethoxycarbonylamino)hept-2-enoate
CID 44320498
benzyl 4-[[1-methyl-4-[[1-methyl-3-[(4-oxo-4-phenylmethoxybutyl)carbamoyl]-4H-pyridin-4-yl]methyl]-4H-pyridine-3-carbonyl]amino]butanoate
CID 44348552

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate?
The IUPAC name of benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate (CID 160956703) is benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate.
What is the SMILES notation for benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate?
The canonical SMILES for benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate is C=CC(=O)NCCCC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate?
The InChIKey is SWMDORHNKLPURT-LJQANCHMSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-2-20(25)23-13-7-6-12-19(22(27)24-14-8-9-15-24)16-21(26)28-17-18-10-4-3-5-11-18/h2-5,10-11,19H,1,6-9,12-17H2,(H,23,25)/t19-/m1/s1.
What are the key properties of benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate?
benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate has a molecular weight of 386.49 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-7-(prop-2-enoylamino)-3-(pyrrolidine-1-carbonyl)heptanoate is sourced from PubChem (CID 160956703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).