tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H27N3O3 — CID 129370588

IUPACtert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCN(CC#C)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-6-10-21(11-7-2)17(23)20-14-12-15-8-9-16(13-14)22(15)18(24)25-19(3,4)5/h1-2,14-16H,8-13H2,3-5H3,(H,20,23)/t14?,15-,16+
InChIKeyKTFHSNFOVBCVTB-MQVJKMGUSA-N
MW345.44 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 129370588) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID129370588
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCN(CC#C)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N3O3/c1-6-10-21(11-7-2)17(23)20-14-12-15-8-9-16(13-14)22(15)18(24)25-19(3,4)5/h1-2,14-16H,8-13H2,3-5H3,(H,20,23)/t14?,15-,16+
InChIKeyKTFHSNFOVBCVTB-MQVJKMGUSA-N
XLogP2.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944113
tert-butyl 3-(but-3-yn-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114415307
tert-butyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938953
tert-butyl 3-(hex-5-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944156
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466
tert-butyl 3-(piperidin-1-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103881761
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572
tert-butyl 3-[(3-methylcyclopentyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103700806
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 129370588) is tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C#CCN(CC#C)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KTFHSNFOVBCVTB-MQVJKMGUSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-6-10-21(11-7-2)17(23)20-14-12-15-8-9-16(13-14)22(15)18(24)25-19(3,4)5/h1-2,14-16H,8-13H2,3-5H3,(H,20,23)/t14?,15-,16+.
What are the key properties of tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[bis(prop-2-ynyl)carbamoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 129370588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).