tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate

C16H22N2O3 — CID 95990621

IUPACtert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC#CCN(CC#C)C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22N2O3/c1-6-9-17(10-7-2)14(19)13-8-11-18(12-13)15(20)21-16(3,4)5/h1-2,13H,8-12H2,3-5H3/t13-/m0/s1
InChIKeyPDBMEXALGOPBAD-ZDUSSCGKSA-N
MW290.36 g/mol
LogP1.34
Rot. Bonds3

About tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 95990621) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID95990621
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESC#CCN(CC#C)C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22N2O3/c1-6-9-17(10-7-2)14(19)13-8-11-18(12-13)15(20)21-16(3,4)5/h1-2,13H,8-12H2,3-5H3/t13-/m0/s1
InChIKeyPDBMEXALGOPBAD-ZDUSSCGKSA-N
XLogP1.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate
CID 165467177
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 4-[ethyl(2-hydroxyethyl)carbamoyl]piperidine-1-carboxylate
CID 78855436
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl 3-[3-(dimethylamino)prop-2-enoyl]pyrrolidine-1-carboxylate
CID 67348822
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774
tert-butyl 3-[(E)-3-(dimethylamino)but-2-enoyl]pyrrolidine-1-carboxylate
CID 139580386
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate (CID 95990621) is tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate is C#CCN(CC#C)C(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PDBMEXALGOPBAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-6-9-17(10-7-2)14(19)13-8-11-18(12-13)15(20)21-16(3,4)5/h1-2,13H,8-12H2,3-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95990621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).