benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate

C13H18N2O4 — CID 91664398

IUPACbenzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate
SMILESCOC(=O)N[C@@H](C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(15-13(17)18-2)8-14-12(16)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyFIKPNNGOJITHLO-JTQLQIEISA-N
MW266.30 g/mol
LogP1.66
Rot. Bonds5

About benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate

benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate (PubChem CID 91664398) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate
PubChem CID91664398
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namebenzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate
SMILESCOC(=O)N[C@@H](C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(15-13(17)18-2)8-14-12(16)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKeyFIKPNNGOJITHLO-JTQLQIEISA-N
XLogP1.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate (CID 91664398) is benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate is COC(=O)N[C@@H](C)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate?
The InChIKey is FIKPNNGOJITHLO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(15-13(17)18-2)8-14-12(16)19-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,16)(H,15,17)/t10-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate?
benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate has a molecular weight of 266.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-(methoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 91664398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).