tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate

C15H26N2O2 — CID 107092691

IUPACtert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate
SMILESCC#CCCC(N)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O2/c1-5-6-7-8-13(16)12-9-10-17(11-12)14(18)19-15(2,3)4/h12-13H,7-11,16H2,1-4H3
InChIKeyDQCDKIATGQRMTO-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate

tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate (PubChem CID 107092691) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate
PubChem CID107092691
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Nametert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate
SMILESCC#CCCC(N)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O2/c1-5-6-7-8-13(16)12-9-10-17(11-12)14(18)19-15(2,3)4/h12-13H,7-11,16H2,1-4H3
InChIKeyDQCDKIATGQRMTO-UHFFFAOYSA-N
XLogP2.37
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.37
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 3-(1-aminononyl)pyrrolidine-1-carboxylate
CID 107092283
tert-butyl 3-(1-aminopent-4-enyl)pyrrolidine-1-carboxylate
CID 107092458
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 3-(1-amino-2-ethoxyethyl)pyrrolidine-1-carboxylate
CID 107092558
tert-butyl 3-(1-amino-3-ethylpentyl)pyrrolidine-1-carboxylate
CID 107092651
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180
tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 82379516
tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 24730213
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate (CID 107092691) is tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate is CC#CCCC(N)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate?
The InChIKey is DQCDKIATGQRMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-5-6-7-8-13(16)12-9-10-17(11-12)14(18)19-15(2,3)4/h12-13H,7-11,16H2,1-4H3.
What are the key properties of tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-aminohex-4-ynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).