tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate

C14H22N2O4 — CID 126625029

IUPACtert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate
SMILESC[C@H](CC1=CCC([N+](=O)[O-])C=C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-10(15-13(17)20-14(2,3)4)9-11-5-7-12(8-6-11)16(18)19/h5-7,10,12H,8-9H2,1-4H3,(H,15,17)/t10-,12?/m1/s1
InChIKeyUEUJOSMECSWOQC-RWANSRKNSA-N
MW282.34 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate (PubChem CID 126625029) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate
PubChem CID126625029
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Nametert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate
SMILESC[C@H](CC1=CCC([N+](=O)[O-])C=C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-10(15-13(17)20-14(2,3)4)9-11-5-7-12(8-6-11)16(18)19/h5-7,10,12H,8-9H2,1-4H3,(H,15,17)/t10-,12?/m1/s1
InChIKeyUEUJOSMECSWOQC-RWANSRKNSA-N
XLogP2.82
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.82
H-Bond Donors ≤ 51
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

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrocyclohexa-2,4-dien-1-yl)propanoate
CID 174380018
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tert-butyl N-[1-(1,2,3,6-tetrahydropyridin-4-yl)propan-2-yl]carbamate
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tert-butyl N-[1-(cyclopenten-1-yl)propan-2-yl]carbamate
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tert-butyl N-[(2R)-1-(4-chloro-6-fluoro-3,4-dihydropyridin-5-yl)propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-(4-oxocyclohexen-1-yl)propan-2-yl]carbamate
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tert-butyl N-[1-(1,2,3,6-tetrahydropyridin-5-yl)propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-amino-3-(4-nitrocyclohexa-2,4-dien-1-yl)-1-sulfanylidenepropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-oxo-3-(4-prop-2-ynoxycyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate;prop-1-yne;uranium(2+)
CID 147367057
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 19020701
tert-butyl N-[1-(butan-2-ylamino)propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate (CID 126625029) is tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate is C[C@H](CC1=CCC([N+](=O)[O-])C=C1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate?
The InChIKey is UEUJOSMECSWOQC-RWANSRKNSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-10(15-13(17)20-14(2,3)4)9-11-5-7-12(8-6-11)16(18)19/h5-7,10,12H,8-9H2,1-4H3,(H,15,17)/t10-,12?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate has a molecular weight of 282.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-nitrocyclohexa-1,5-dien-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 126625029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).