methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate

C20H22N2O8 — CID 171889386

IUPACmethyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O8/c1-29-19(25)15-9-14(10-16(11-15)22(27)28)18(24)17(23)7-8-21-20(26)30-12-13-5-3-2-4-6-13/h2-6,9-11,17-18,23-24H,7-8,12H2,1H3,(H,21,26)
InChIKeyPPESLILANJRNLZ-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.09
Rot. Bonds9

About methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate

methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate (PubChem CID 171889386) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
PubChem CID171889386
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Namemethyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O8/c1-29-19(25)15-9-14(10-16(11-15)22(27)28)18(24)17(23)7-8-21-20(26)30-12-13-5-3-2-4-6-13/h2-6,9-11,17-18,23-24H,7-8,12H2,1H3,(H,21,26)
InChIKeyPPESLILANJRNLZ-UHFFFAOYSA-N
XLogP2.09
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
benzyl N-[3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856826
benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate
CID 171889073
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
methyl 3-(3-amino-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170828978
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342
benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
CID 171888812
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate (CID 171889386) is methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate is COC(=O)c1cc(C(O)C(O)CCNC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate?
The InChIKey is PPESLILANJRNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-29-19(25)15-9-14(10-16(11-15)22(27)28)18(24)17(23)7-8-21-20(26)30-12-13-5-3-2-4-6-13/h2-6,9-11,17-18,23-24H,7-8,12H2,1H3,(H,21,26).
What are the key properties of methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate?
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate has a molecular weight of 418.40 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate is sourced from PubChem (CID 171889386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).