benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate

C16H21NO4 — CID 170898020

IUPACbenzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOCOCC1C2CC1(NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C16H21NO4/c1-19-11-20-10-14-13-7-16(14,8-13)17-15(18)21-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,18)
InChIKeyWBEDFLORFDRUPP-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.31
Rot. Bonds7

About benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate

benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 170898020) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID170898020
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCOCOCC1C2CC1(NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C16H21NO4/c1-19-11-20-10-14-13-7-16(14,8-13)17-15(18)21-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,18)
InChIKeyWBEDFLORFDRUPP-UHFFFAOYSA-N
XLogP2.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
benzyl N-(methoxymethoxymethylcarbamoyl)carbamate
CID 69094371
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-[(2S)-2-amino-3-(methoxymethoxy)propanoyl]carbamate
CID 18643839
dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10617631
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
3-benzyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 167738824
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 117045632
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 170898020) is benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate is COCOCC1C2CC1(NC(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is WBEDFLORFDRUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-11-20-10-14-13-7-16(14,8-13)17-15(18)21-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,17,18).
What are the key properties of benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate?
benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(methoxymethoxymethyl)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 170898020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).