butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate

C18H24N2O4 — CID 175726804

IUPACbutyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(NC(=O)OCc3ccccc3)CC1C2
InChIInChI=1S/C18H24N2O4/c1-2-3-9-23-17(22)20-13-18(10-15(20)11-18)19-16(21)24-12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3,(H,19,21)
InChIKeyMGLVOUVFNAAWRH-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.07
Rot. Bonds6

About butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate

butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 175726804) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID175726804
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namebutyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCCCCOC(=O)N1CC2(NC(=O)OCc3ccccc3)CC1C2
InChIInChI=1S/C18H24N2O4/c1-2-3-9-23-17(22)20-13-18(10-15(20)11-18)19-16(21)24-12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3,(H,19,21)
InChIKeyMGLVOUVFNAAWRH-UHFFFAOYSA-N
XLogP3.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
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benzyl (2R,3S)-3-amino-2-(butoxycarbonylamino)-2-(2-ethoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 142638161
butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156500442
benzyl acetate;butyl acetate
CID 158391193
butyl N-(2-benzyl-3-methyloxiran-2-yl)carbamate
CID 87276285
[3-(phenylmethoxycarbonylamino)-1-adamantyl] octanoate
CID 175497436
benzyl N-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
benzyl N-[1-(propoxymethyl)cyclopentyl]carbamate
CID 11580159
9-O-benzyl 7-O-ethyl 7-(phenylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936751
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568

Frequently Asked Questions

What is the IUPAC name of butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 175726804) is butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate is CCCCOC(=O)N1CC2(NC(=O)OCc3ccccc3)CC1C2.
What is the InChIKey of butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is MGLVOUVFNAAWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-2-3-9-23-17(22)20-13-18(10-15(20)11-18)19-16(21)24-12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3,(H,19,21).
What are the key properties of butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate?
butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 175726804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).