pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate

C14H21NO3 — CID 2057392

IUPACpentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
SMILESCCCCCOC(=O)NC[C@@H](O)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-2-3-7-10-18-14(17)15-11-13(16)12-8-5-4-6-9-12/h4-6,8-9,13,16H,2-3,7,10-11H2,1H3,(H,15,17)/t13-/m1/s1
InChIKeyOEMRHUNAGJLTGR-CYBMUJFWSA-N
MW251.33 g/mol
LogP2.64
Rot. Bonds7

About pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate

pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate (PubChem CID 2057392) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate.

Molecular Properties

Compound Namepentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
PubChem CID2057392
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namepentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
SMILESCCCCCOC(=O)NC[C@@H](O)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-2-3-7-10-18-14(17)15-11-13(16)12-8-5-4-6-9-12/h4-6,8-9,13,16H,2-3,7,10-11H2,1H3,(H,15,17)/t13-/m1/s1
InChIKeyOEMRHUNAGJLTGR-CYBMUJFWSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate?
The IUPAC name of pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate (CID 2057392) is pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate.
What is the SMILES notation for pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate?
The canonical SMILES for pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate is CCCCCOC(=O)NC[C@@H](O)c1ccccc1.
What is the InChIKey of pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate?
The InChIKey is OEMRHUNAGJLTGR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-7-10-18-14(17)15-11-13(16)12-8-5-4-6-9-12/h4-6,8-9,13,16H,2-3,7,10-11H2,1H3,(H,15,17)/t13-/m1/s1.
What are the key properties of pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate?
pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate is sourced from PubChem (CID 2057392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).