tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate

C21H35NO4 — CID 11003042

IUPACtert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate
SMILESCOC(CC[C@@H](C(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C21H35NO4/c1-16(2)18(13-14-19(24-6)25-7)22(20(23)26-21(3,4)5)15-17-11-9-8-10-12-17/h8-12,16,18-19H,13-15H2,1-7H3/t18-/m0/s1
InChIKeyCDFSMJHAXHJKKV-SFHVURJKSA-N
MW365.51 g/mol
LogP4.85
Rot. Bonds9

About tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate

tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate (PubChem CID 11003042) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate
PubChem CID11003042
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Nametert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate
SMILESCOC(CC[C@@H](C(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C)OC
InChIInChI=1S/C21H35NO4/c1-16(2)18(13-14-19(24-6)25-7)22(20(23)26-21(3,4)5)15-17-11-9-8-10-12-17/h8-12,16,18-19H,13-15H2,1-7H3/t18-/m0/s1
InChIKeyCDFSMJHAXHJKKV-SFHVURJKSA-N
XLogP4.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-benzyl-N-[(2R,3R)-2-propyloxetan-3-yl]carbamate
CID 10733392
tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate
CID 10971749
ethyl N-benzyl-N-(1-ethoxy-3-methylbutyl)carbamate
CID 101026614
tert-butyl N-benzyl-N-cyclohex-2-en-1-ylcarbamate
CID 164511132
tert-butyl N-[(2-fluorophenyl)methyl]-N-(5-hydroxypentan-2-yl)carbamate
CID 165769393
(3S,4R,5E)-N,N-dibenzyl-4-[2-(2-methoxyethoxymethoxy)ethyl]-2,6-dimethylocta-5,7-dien-3-amine
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rel-tert-Butyl benzyl((1r,4r)-4-hydroxycyclohexyl)carbamate
CID 10902829
tert-butyl N-benzyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamate
CID 11098849
tert-butyl N-pent-4-enyl-N-[(1R)-1-phenylethyl]carbamate
CID 11119794
benzyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]carbamic acid
CID 18645448

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate (CID 11003042) is tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate is COC(CC[C@@H](C(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate?
The InChIKey is CDFSMJHAXHJKKV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H35NO4/c1-16(2)18(13-14-19(24-6)25-7)22(20(23)26-21(3,4)5)15-17-11-9-8-10-12-17/h8-12,16,18-19H,13-15H2,1-7H3/t18-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate?
tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate has a molecular weight of 365.51 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate is sourced from PubChem (CID 11003042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).