benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid

C16H27NO5S — CID 175444321

IUPACbenzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid
SMILESCCC(C)(C)CCNC(=O)OCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C15H23NO2.CH4O3S/c1-4-15(2,3)10-11-16-14(17)18-12-13-8-6-5-7-9-13;1-5(2,3)4/h5-9H,4,10-12H2,1-3H3,(H,16,17);1H3,(H,2,3,4)
InChIKeyMTVZYZWAHFYGDA-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.24
Rot. Bonds6

About benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid

benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid (PubChem CID 175444321) has the molecular formula C16H27NO5S and a molecular weight of 345.46 g/mol. Its IUPAC name is benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid.

Molecular Properties

Compound Namebenzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid
PubChem CID175444321
Molecular FormulaC16H27NO5S
Molecular Weight345.46 g/mol
Exact Mass345.16
IUPAC Namebenzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid
SMILESCCC(C)(C)CCNC(=O)OCc1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C15H23NO2.CH4O3S/c1-4-15(2,3)10-11-16-14(17)18-12-13-8-6-5-7-9-13;1-5(2,3)4/h5-9H,4,10-12H2,1-3H3,(H,16,17);1H3,(H,2,3,4)
InChIKeyMTVZYZWAHFYGDA-UHFFFAOYSA-N
XLogP3.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(2-ethyl-2-hydroxybutyl)carbamate
CID 65112360
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl N-(3-deuteriopropyl)carbamate
CID 173247351
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)heptanoate
CID 69211112
benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate
CID 152646793

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid?
The IUPAC name of benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid (CID 175444321) is benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid.
What is the SMILES notation for benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid?
The canonical SMILES for benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid is CCC(C)(C)CCNC(=O)OCc1ccccc1.CS(=O)(=O)O.
What is the InChIKey of benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid?
The InChIKey is MTVZYZWAHFYGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.CH4O3S/c1-4-15(2,3)10-11-16-14(17)18-12-13-8-6-5-7-9-13;1-5(2,3)4/h5-9H,4,10-12H2,1-3H3,(H,16,17);1H3,(H,2,3,4).
What are the key properties of benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid?
benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid has a molecular weight of 345.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3,3-dimethylpentyl)carbamate;methanesulfonic acid is sourced from PubChem (CID 175444321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).