tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate

C23H33N3O3 — CID 100645927

IUPACtert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CC[C@]1(C(=O)NCc2cccc(CN(C)C)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O3/c1-7-12-23(13-9-14-26(23)21(28)29-22(2,3)4)20(27)24-16-18-10-8-11-19(15-18)17-25(5)6/h1,8,10-11,15H,9,12-14,16-17H2,2-6H3,(H,24,27)/t23-/m1/s1
InChIKeyLZCMOIVXBNDODP-HSZRJFAPSA-N
MW399.54 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate (PubChem CID 100645927) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate
PubChem CID100645927
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Nametert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CC[C@]1(C(=O)NCc2cccc(CN(C)C)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O3/c1-7-12-23(13-9-14-26(23)21(28)29-22(2,3)4)20(27)24-16-18-10-8-11-19(15-18)17-25(5)6/h1,8,10-11,15H,9,12-14,16-17H2,2-6H3,(H,24,27)/t23-/m1/s1
InChIKeyLZCMOIVXBNDODP-HSZRJFAPSA-N
XLogP3.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[(2R)-2-hydroxy-3-methylbutyl]carbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate
CID 100647271
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-ynylpiperidine-2-carboxylic acid
CID 164629562
1-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119842475
2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
CID 120641219
(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145394
tert-butyl 2-(cyclohexa-1,5-dien-1-ylmethylcarbamoyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 144678597
(2R)-2-[(4-tert-butylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145572
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 7135694
1-O-tert-butyl 2-O-methyl 2-(furan-2-ylmethyl)pyrrolidine-1,2-dicarboxylate
CID 103886306
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate (CID 100645927) is tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate is C#CC[C@]1(C(=O)NCc2cccc(CN(C)C)c2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate?
The InChIKey is LZCMOIVXBNDODP-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-7-12-23(13-9-14-26(23)21(28)29-22(2,3)4)20(27)24-16-18-10-8-11-19(15-18)17-25(5)6/h1,8,10-11,15H,9,12-14,16-17H2,2-6H3,(H,24,27)/t23-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate has a molecular weight of 399.54 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-[(dimethylamino)methyl]phenyl]methylcarbamoyl]-2-prop-2-ynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 100645927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).