benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C16H20N2O4 — CID 131632935

IUPACbenzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C16H20N2O4/c1-12(15(20)18-9-5-8-14(18)10-19)17-16(21)22-11-13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11H2,1H3,(H,17,21)/t12-,14+/m1/s1
InChIKeySQXBJJUQJZTQQJ-OCCSQVGLSA-N
MW304.35 g/mol
LogP1.49
Rot. Bonds5

About benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 131632935) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID131632935
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namebenzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C16H20N2O4/c1-12(15(20)18-9-5-8-14(18)10-19)17-16(21)22-11-13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11H2,1H3,(H,17,21)/t12-,14+/m1/s1
InChIKeySQXBJJUQJZTQQJ-OCCSQVGLSA-N
XLogP1.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]phosphonous acid
CID 22811652
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
benzyl N-[(2S)-1-oxo-1-(2-pyridin-4-ylpyrrolidin-1-yl)propan-2-yl]carbamate
CID 44756126
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 173256308
benzyl N-[(2S)-1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25496967
benzyl N-[1-oxo-1-[2-[phenoxy(phenylsulfanyl)phosphoryl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 142064763
(2S)-3-phenyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 53249330

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 131632935) is benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is SQXBJJUQJZTQQJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-12(15(20)18-9-5-8-14(18)10-19)17-16(21)22-11-13-6-3-2-4-7-13/h2-4,6-7,10,12,14H,5,8-9,11H2,1H3,(H,17,21)/t12-,14+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 304.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 131632935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).