tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate

C17H25N5O4 — CID 173221400

IUPACtert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(NC(N)=N[N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C17H25N5O4/c1-16(2,3)26-15(23)20-17(9-4-5-10-17)12-7-6-8-13(11-12)19-14(18)21-22(24)25/h6-8,11H,4-5,9-10H2,1-3H3,(H,20,23)(H3,18,19,21)
InChIKeyDNMYHIYYHBVPHL-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate

tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate (PubChem CID 173221400) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate
PubChem CID173221400
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Nametert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2cccc(NC(N)=N[N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C17H25N5O4/c1-16(2,3)26-15(23)20-17(9-4-5-10-17)12-7-6-8-13(11-12)19-14(18)21-22(24)25/h6-8,11H,4-5,9-10H2,1-3H3,(H,20,23)(H3,18,19,21)
InChIKeyDNMYHIYYHBVPHL-UHFFFAOYSA-N
XLogP2.90
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 22981119
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
CID 118564830
tert-butyl N-[1-[4-[(3-chlorobenzoyl)amino]phenyl]cyclobutyl]carbamate
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tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
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tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylphenyl)azetidine-1-carboxylate
CID 166608186
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
propan-2-yl N-[4-[[(Z)-N'-nitrocarbamimidoyl]amino]phenyl]carbamate
CID 136827823
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate (CID 173221400) is tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)NC1(c2cccc(NC(N)=N[N+](=O)[O-])c2)CCCC1.
What is the InChIKey of tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate?
The InChIKey is DNMYHIYYHBVPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-16(2,3)26-15(23)20-17(9-4-5-10-17)12-7-6-8-13(11-12)19-14(18)21-22(24)25/h6-8,11H,4-5,9-10H2,1-3H3,(H,20,23)(H3,18,19,21).
What are the key properties of tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate?
tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate has a molecular weight of 363.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[(N'-nitrocarbamimidoyl)amino]phenyl]cyclopentyl]carbamate is sourced from PubChem (CID 173221400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).