chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate

C15H19ClN2O6 — CID 165440771

IUPACchloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCCl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19ClN2O6/c1-15(2,3)24-14(20)17-12(8-13(19)23-9-16)10-5-4-6-11(7-10)18(21)22/h4-7,12H,8-9H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyQGKSJPGSXKIGJD-LBPRGKRZSA-N
MW358.78 g/mol
LogP3.29
Rot. Bonds6

About chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate

chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate (PubChem CID 165440771) has the molecular formula C15H19ClN2O6 and a molecular weight of 358.78 g/mol. Its IUPAC name is chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Namechloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
PubChem CID165440771
Molecular FormulaC15H19ClN2O6
Molecular Weight358.78 g/mol
Exact Mass358.09
IUPAC Namechloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)OCCl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19ClN2O6/c1-15(2,3)24-14(20)17-12(8-13(19)23-9-16)10-5-4-6-11(7-10)18(21)22/h4-7,12H,8-9H2,1-3H3,(H,17,20)/t12-/m0/s1
InChIKeyQGKSJPGSXKIGJD-LBPRGKRZSA-N
XLogP3.29
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
CID 166728908
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate
CID 20600846
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
[(1R)-1-(3-nitrophenyl)ethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8727377

Frequently Asked Questions

What is the IUPAC name of chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate?
The IUPAC name of chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate (CID 165440771) is chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate?
The canonical SMILES for chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)OCCl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate?
The InChIKey is QGKSJPGSXKIGJD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19ClN2O6/c1-15(2,3)24-14(20)17-12(8-13(19)23-9-16)10-5-4-6-11(7-10)18(21)22/h4-7,12H,8-9H2,1-3H3,(H,17,20)/t12-/m0/s1.
What are the key properties of chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate?
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate has a molecular weight of 358.78 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 165440771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).