tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate

C25H37NO4 — CID 10971749

IUPACtert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate
SMILESC#CC[C@@H](CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(CC)C1OCCCO1
InChIInChI=1S/C25H37NO4/c1-6-12-21(22(7-2)23-28-17-11-18-29-23)15-16-26(24(27)30-25(3,4)5)19-20-13-9-8-10-14-20/h1,8-10,13-14,21-23H,7,11-12,15-19H2,2-5H3/t21-,22?/m0/s1
InChIKeyQSIRXRHWRIAMJD-HMTLIYDFSA-N
MW415.57 g/mol
LogP5.24
Rot. Bonds9

About tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate

tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate (PubChem CID 10971749) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate
PubChem CID10971749
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Nametert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate
SMILESC#CC[C@@H](CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(CC)C1OCCCO1
InChIInChI=1S/C25H37NO4/c1-6-12-21(22(7-2)23-28-17-11-18-29-23)15-16-26(24(27)30-25(3,4)5)19-20-13-9-8-10-14-20/h1,8-10,13-14,21-23H,7,11-12,15-19H2,2-5H3/t21-,22?/m0/s1
InChIKeyQSIRXRHWRIAMJD-HMTLIYDFSA-N
XLogP5.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate with MolForge

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Related Compounds

tert-butyl N-benzyl-N-[(3S)-6,6-dimethoxy-2-methylhexan-3-yl]carbamate
CID 11003042
[4-[Benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate
CID 19019691
1-t-Butyloxycarbonyl-4-[(3-phenyl-2-propynyloxy)ethyl]piperidine
CID 53870950
tert-butyl N-[(R)-phenyl-[4-(3-prop-2-ynoxypropyl)cyclohexa-2,4-dien-1-yl]methyl]-N-prop-2-ynylcarbamate
CID 88544460
tert-butyl N-benzyl-N-[4-(diethoxymethyl)oxan-4-yl]carbamate
CID 89477897
3,3-diethoxypropyl N-benzyl-N-methylcarbamate
CID 91254512
N-benzyl-4-(1,3-dioxan-2-yl)-N-methylbutan-1-amine
CID 141796289
oxan-2-yl N-benzyl-N-ethylcarbamate
CID 176188192
methyl (3S)-3-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-2-ethylhex-5-ynoate
CID 10905176
9-Benzyl-2,5-dimethyl-1,3-dioxa-9-azaspiro[5.5]undecane
CID 21855406
9-Benzyl-5-ethyl-2-methyl-1,3-dioxa-9-azaspiro[5.5]undecane
CID 21855408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate (CID 10971749) is tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate is C#CC[C@@H](CCN(Cc1ccccc1)C(=O)OC(C)(C)C)C(CC)C1OCCCO1.
What is the InChIKey of tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate?
The InChIKey is QSIRXRHWRIAMJD-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H37NO4/c1-6-12-21(22(7-2)23-28-17-11-18-29-23)15-16-26(24(27)30-25(3,4)5)19-20-13-9-8-10-14-20/h1,8-10,13-14,21-23H,7,11-12,15-19H2,2-5H3/t21-,22?/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate?
tert-butyl N-benzyl-N-[(3S)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate has a molecular weight of 415.57 g/mol, XLogP of 5.24, 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)-3-[1-(1,3-dioxan-2-yl)propyl]hex-5-ynyl]carbamate is sourced from PubChem (CID 10971749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).