methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate

C12H16N2O5 — CID 95587657

IUPACmethyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
SMILESCC[C@@H](CO)Nc1ccc([N+](=O)[O-])c(C(=O)OC)c1
InChIInChI=1S/C12H16N2O5/c1-3-8(7-15)13-9-4-5-11(14(17)18)10(6-9)12(16)19-2/h4-6,8,13,15H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyMEJRRFXXKKIYKQ-QMMMGPOBSA-N
MW268.27 g/mol
LogP1.56
Rot. Bonds6

About methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate

methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate (PubChem CID 95587657) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
PubChem CID95587657
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namemethyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
SMILESCC[C@@H](CO)Nc1ccc([N+](=O)[O-])c(C(=O)OC)c1
InChIInChI=1S/C12H16N2O5/c1-3-8(7-15)13-9-4-5-11(14(17)18)10(6-9)12(16)19-2/h4-6,8,13,15H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyMEJRRFXXKKIYKQ-QMMMGPOBSA-N
XLogP1.56
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.56
H-Bond Donors ≤ 52
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

methyl 5-[[(1S)-1-(2,6-dichlorophenyl)-2-hydroxyethyl]amino]-2-nitrobenzoate
CID 100642643
5-(hexan-3-ylamino)-2-nitrobenzoic acid
CID 62119512
methyl 5-[[1-(benzylamino)-1-oxopropan-2-yl]amino]-2-nitrobenzoate
CID 60570012
5-(1-hydroxypropan-2-ylamino)-2-nitrobenzoic acid
CID 63265011
methyl 5-[[2-amino-1-(4-fluorophenyl)-2-oxoethyl]amino]-2-nitrobenzoate
CID 133476214
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 69321388
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate (CID 95587657) is methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate is CC[C@@H](CO)Nc1ccc([N+](=O)[O-])c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate?
The InChIKey is MEJRRFXXKKIYKQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-8(7-15)13-9-4-5-11(14(17)18)10(6-9)12(16)19-2/h4-6,8,13,15H,3,7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate?
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate has a molecular weight of 268.27 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate is sourced from PubChem (CID 95587657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).