propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate

C12H17N3O4 — CID 21482981

IUPACpropan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)OC(C)C)cc1N
InChIInChI=1S/C12H17N3O4/c1-7(2)19-12(17)14-8-4-5-10(9(13)6-8)15-11(16)18-3/h4-7H,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyMZMDILZUAGSBTD-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.40
Rot. Bonds3

About propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate

propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate (PubChem CID 21482981) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate
PubChem CID21482981
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Namepropan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)OC(C)C)cc1N
InChIInChI=1S/C12H17N3O4/c1-7(2)19-12(17)14-8-4-5-10(9(13)6-8)15-11(16)18-3/h4-7H,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyMZMDILZUAGSBTD-UHFFFAOYSA-N
XLogP2.40
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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propan-2-yl N-[4-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate (CID 21482981) is propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)OC(C)C)cc1N.
What is the InChIKey of propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate?
The InChIKey is MZMDILZUAGSBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(2)19-12(17)14-8-4-5-10(9(13)6-8)15-11(16)18-3/h4-7H,13H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate?
propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate has a molecular weight of 267.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-amino-4-(methoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 21482981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).