pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate

C15H20N2O4 — CID 67865153

IUPACpyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1CCCC1
InChIInChI=1S/C15H20N2O4/c1-12(14(18)21-17-9-5-6-10-17)16-15(19)20-11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyOTVMIIVVTFPALV-LBPRGKRZSA-N
MW292.33 g/mol
LogP1.86
Rot. Bonds5

About pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate

pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 67865153) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namepyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID67865153
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Namepyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1CCCC1
InChIInChI=1S/C15H20N2O4/c1-12(14(18)21-17-9-5-6-10-17)16-15(19)20-11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,19)/t12-/m0/s1
InChIKeyOTVMIIVVTFPALV-LBPRGKRZSA-N
XLogP1.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
CID 22592468
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2S)-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propan-2-yl]carbamate
CID 18157233
(2-amino-2-oxoethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 15612755
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]carbamate
CID 93481132

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate (CID 67865153) is pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate is C[C@H](NC(=O)OCc1ccccc1)C(=O)ON1CCCC1.
What is the InChIKey of pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is OTVMIIVVTFPALV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-12(14(18)21-17-9-5-6-10-17)16-15(19)20-11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,16,19)/t12-/m0/s1.
What are the key properties of pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate?
pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 292.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 67865153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).