benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate

C15H21ClN2O4 — CID 86639450

IUPACbenzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate
SMILESO=C(CCCCl)NC[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21ClN2O4/c16-8-4-7-14(20)17-9-13(10-19)18-15(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13,19H,4,7-11H2,(H,17,20)(H,18,21)/t13-/m1/s1
InChIKeyAHFCCVIUJRMYEJ-CYBMUJFWSA-N
MW328.80 g/mol
LogP1.41
Rot. Bonds9

About benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate

benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate (PubChem CID 86639450) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate
PubChem CID86639450
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Namebenzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate
SMILESO=C(CCCCl)NC[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H21ClN2O4/c16-8-4-7-14(20)17-9-13(10-19)18-15(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13,19H,4,7-11H2,(H,17,20)(H,18,21)/t13-/m1/s1
InChIKeyAHFCCVIUJRMYEJ-CYBMUJFWSA-N
XLogP1.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
[(4S)-5-hydroxy-4-(phenylmethoxycarbonylamino)pentyl]carbamic acid
CID 151722138
benzyl N-[(2S)-1-hydroxy-5-oxohexan-2-yl]carbamate
CID 66600444
methyl 7-hydroxy-6-(phenylmethoxycarbonylamino)heptanoate
CID 170020317
benzyl N-[1-(1,3-dioxan-2-yl)-3-hydroxypropan-2-yl]carbamate
CID 21242026
benzyl N-[(2S)-1-chloro-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 176637453
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
benzyl N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]carbamate
CID 78896816
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
benzyl N-[(2S)-1-(4-ethoxyphenyl)-3-hydroxypropan-2-yl]carbamate
CID 15222817

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate (CID 86639450) is benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate is O=C(CCCCl)NC[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is AHFCCVIUJRMYEJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c16-8-4-7-14(20)17-9-13(10-19)18-15(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13,19H,4,7-11H2,(H,17,20)(H,18,21)/t13-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate?
benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 328.80 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(4-chlorobutanoylamino)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 86639450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).