benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate

C19H22N2O6 — CID 171889568

IUPACbenzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
SMILESCc1ccc([N+](=O)[O-])c(C(O)C(O)CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H22N2O6/c1-13-7-8-16(21(25)26)15(11-13)18(23)17(22)9-10-20-19(24)27-12-14-5-3-2-4-6-14/h2-8,11,17-18,22-23H,9-10,12H2,1H3,(H,20,24)
InChIKeyCKAXPJYDXXGULR-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.61
Rot. Bonds8

About benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate

benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate (PubChem CID 171889568) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
PubChem CID171889568
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Namebenzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
SMILESCc1ccc([N+](=O)[O-])c(C(O)C(O)CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H22N2O6/c1-13-7-8-16(21(25)26)15(11-13)18(23)17(22)9-10-20-19(24)27-12-14-5-3-2-4-6-14/h2-8,11,17-18,22-23H,9-10,12H2,1H3,(H,20,24)
InChIKeyCKAXPJYDXXGULR-UHFFFAOYSA-N
XLogP2.61
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
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-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate
CID 171889073
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
benzyl N-[3,4-dihydroxy-4-(5-hydroxy-6-nitro-2-pyridinyl)butyl]carbamate
CID 171888825

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate?
The IUPAC name of benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate (CID 171889568) is benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate?
The canonical SMILES for benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate is Cc1ccc([N+](=O)[O-])c(C(O)C(O)CCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate?
The InChIKey is CKAXPJYDXXGULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-13-7-8-16(21(25)26)15(11-13)18(23)17(22)9-10-20-19(24)27-12-14-5-3-2-4-6-14/h2-8,11,17-18,22-23H,9-10,12H2,1H3,(H,20,24).
What are the key properties of benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate?
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate has a molecular weight of 374.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate is sourced from PubChem (CID 171889568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).