N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride

C14H20ClNO3 — CID 134344597

IUPACN-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride
SMILESCC(C)OC(O)[C@H](Cc1ccccc1)N(C)C(=O)Cl
InChIInChI=1S/C14H20ClNO3/c1-10(2)19-13(17)12(16(3)14(15)18)9-11-7-5-4-6-8-11/h4-8,10,12-13,17H,9H2,1-3H3/t12-,13?/m0/s1
InChIKeyPVDKIBAWQDHWEV-UEWDXFNNSA-N
MW285.77 g/mol
LogP2.63
Rot. Bonds6

About N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride

N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride (PubChem CID 134344597) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride
PubChem CID134344597
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC NameN-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride
SMILESCC(C)OC(O)[C@H](Cc1ccccc1)N(C)C(=O)Cl
InChIInChI=1S/C14H20ClNO3/c1-10(2)19-13(17)12(16(3)14(15)18)9-11-7-5-4-6-8-11/h4-8,10,12-13,17H,9H2,1-3H3/t12-,13?/m0/s1
InChIKeyPVDKIBAWQDHWEV-UEWDXFNNSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
CID 167430953
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
CID 154004166
(2S)-2-bromo-3-phenylpropanoyl chloride
CID 87208582
oxalic acid;1-phenylpropan-2-ol
CID 162336088
2-hydroxy-N,N-dimethyl-3-phenylpropanamide
CID 18771503
3-phenyl-2-propan-2-yloxypropan-1-ol
CID 174505154
(2S)-2-chloro-3-phenyl-N,N-di(propan-2-yl)propanamide
CID 15533413
tert-butyl-[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 66716676
(3-methyl-2-propan-2-yloxybutyl)benzene
CID 3839106
2-hydroxy-N-methoxy-N-methyl-3-phenylpropanamide
CID 22910157
3-(1-amino-3-phenylpropan-2-yl)oxybutan-2-ol
CID 103377034
2-[methyl(propan-2-yl)amino]-3-phenylpropanamide
CID 69053477

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride (CID 134344597) is N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride is CC(C)OC(O)[C@H](Cc1ccccc1)N(C)C(=O)Cl.
What is the InChIKey of N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride?
The InChIKey is PVDKIBAWQDHWEV-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-10(2)19-13(17)12(16(3)14(15)18)9-11-7-5-4-6-8-11/h4-8,10,12-13,17H,9H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride?
N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride has a molecular weight of 285.77 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-phenyl-1-propan-2-yloxypropan-2-yl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 134344597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).