benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate

C23H28N2O4 — CID 101460182

IUPACbenzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
SMILESC[C@@H](CN1CCC[C@H]1C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O4/c1-18(24-23(27)29-17-20-11-6-3-7-12-20)15-25-14-8-13-21(25)22(26)28-16-19-9-4-2-5-10-19/h2-7,9-12,18,21H,8,13-17H2,1H3,(H,24,27)/t18-,21-/m0/s1
InChIKeyLYEXZRWONHWLFD-RXVVDRJESA-N
MW396.49 g/mol
LogP3.51
Rot. Bonds8

About benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate (PubChem CID 101460182) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
PubChem CID101460182
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namebenzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
SMILESC[C@@H](CN1CCC[C@H]1C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O4/c1-18(24-23(27)29-17-20-11-6-3-7-12-20)15-25-14-8-13-21(25)22(26)28-16-19-9-4-2-5-10-19/h2-7,9-12,18,21H,8,13-17H2,1H3,(H,24,27)/t18-,21-/m0/s1
InChIKeyLYEXZRWONHWLFD-RXVVDRJESA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
(2S)-1-[(2S)-3-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylic acid
CID 123266377
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
CID 59049648
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate (CID 101460182) is benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate is C[C@@H](CN1CCC[C@H]1C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate?
The InChIKey is LYEXZRWONHWLFD-RXVVDRJESA-N. The full InChI is InChI=1S/C23H28N2O4/c1-18(24-23(27)29-17-20-11-6-3-7-12-20)15-25-14-8-13-21(25)22(26)28-16-19-9-4-2-5-10-19/h2-7,9-12,18,21H,8,13-17H2,1H3,(H,24,27)/t18-,21-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 101460182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).