methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate

C17H20N2O6 — CID 95153456

IUPACmethyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C[C@@H]2CCOC2)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O6/c1-24-17(21)13-6-12(7-15(8-13)19(22)23)16(20)18(14-2-3-14)9-11-4-5-25-10-11/h6-8,11,14H,2-5,9-10H2,1H3/t11-/m0/s1
InChIKeyYEEQZLDJGQYHCB-NSHDSACASA-N
MW348.36 g/mol
LogP2.02
Rot. Bonds6

About methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate

methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate (PubChem CID 95153456) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate
PubChem CID95153456
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namemethyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N(C[C@@H]2CCOC2)C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O6/c1-24-17(21)13-6-12(7-15(8-13)19(22)23)16(20)18(14-2-3-14)9-11-4-5-25-10-11/h6-8,11,14H,2-5,9-10H2,1H3/t11-/m0/s1
InChIKeyYEEQZLDJGQYHCB-NSHDSACASA-N
XLogP2.02
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
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

N-cyclopropyl-3-methyl-4-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 47922463
4-amino-N-cyclopropyl-3-methoxy-N-(oxolan-3-ylmethyl)benzamide
CID 104782633
3-(2-chloro-4-nitrophenyl)-1-cyclopropyl-1-(oxolan-3-ylmethyl)urea
CID 86987287
N-cyclopropyl-4-fluoro-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 129365728
4-amino-N-cyclopropyl-N-(oxolan-3-ylmethyl)benzamide
CID 54904600
3-bromo-N-cyclopropyl-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 93318244
N-cyclopropyl-2-methoxy-5-nitro-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
CID 39697483
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
3-O-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 11915725
3-(dipropylcarbamoyl)-5-nitrobenzoic acid;methyl 3-(dipropylcarbamoyl)-5-nitrobenzoate
CID 87793429
1-cyclopropyl-3-ethyl-1-(oxolan-3-ylmethyl)urea
CID 71940583
1-cyclopropyl-3-ethyl-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 97028885

Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate (CID 95153456) is methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N(C[C@@H]2CCOC2)C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is YEEQZLDJGQYHCB-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O6/c1-24-17(21)13-6-12(7-15(8-13)19(22)23)16(20)18(14-2-3-14)9-11-4-5-25-10-11/h6-8,11,14H,2-5,9-10H2,1H3/t11-/m0/s1.
What are the key properties of methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate?
methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 348.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyclopropyl-[[(3S)-oxolan-3-yl]methyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 95153456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).