1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea

C16H23N3O4 — CID 97079356

IUPAC1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea
SMILESCC(C)[C@@H]1OCC[C@H]1CNC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-11(2)15-13(6-7-23-15)10-18-16(20)17-9-12-4-3-5-14(8-12)19(21)22/h3-5,8,11,13,15H,6-7,9-10H2,1-2H3,(H2,17,18,20)/t13-,15-/m0/s1
InChIKeyCCHAEOCJEXDDQD-ZFWWWQNUSA-N
MW321.38 g/mol
LogP2.46
Rot. Bonds6

About 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea

1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea (PubChem CID 97079356) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea
PubChem CID97079356
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea
SMILESCC(C)[C@@H]1OCC[C@H]1CNC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-11(2)15-13(6-7-23-15)10-18-16(20)17-9-12-4-3-5-14(8-12)19(21)22/h3-5,8,11,13,15H,6-7,9-10H2,1-2H3,(H2,17,18,20)/t13-,15-/m0/s1
InChIKeyCCHAEOCJEXDDQD-ZFWWWQNUSA-N
XLogP2.46
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
CID 86855198
1-[(7-methoxy-1-benzofuran-2-yl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 97221546
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
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CID 128999461
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 62726682
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3-nitrophenyl)methyl]urea
CID 86855244
1-(1-hydroxy-4-methylpentan-2-yl)-3-[(3-nitrophenyl)methyl]urea
CID 75383545
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
1-[(2-methylphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]urea
CID 136513367

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea?
The IUPAC name of 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea (CID 97079356) is 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea is CC(C)[C@@H]1OCC[C@H]1CNC(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea?
The InChIKey is CCHAEOCJEXDDQD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11(2)15-13(6-7-23-15)10-18-16(20)17-9-12-4-3-5-14(8-12)19(21)22/h3-5,8,11,13,15H,6-7,9-10H2,1-2H3,(H2,17,18,20)/t13-,15-/m0/s1.
What are the key properties of 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea?
1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea has a molecular weight of 321.38 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea is sourced from PubChem (CID 97079356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).