tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate

C23H34N4O4 — CID 90375150

IUPACtert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCC[C@@H]1CN1CCCC1)Cc1cc(C=O)ccn1
InChIInChI=1S/C23H34N4O4/c1-23(2,3)31-22(30)26(14-19-13-18(17-28)8-9-24-19)16-21(29)27-12-6-7-20(27)15-25-10-4-5-11-25/h8-9,13,17,20H,4-7,10-12,14-16H2,1-3H3/t20-/m1/s1
InChIKeyXNYCNGOXGQCQTC-HXUWFJFHSA-N
MW430.55 g/mol
LogP2.72
Rot. Bonds7

About tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate

tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 90375150) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate
PubChem CID90375150
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(=O)N1CCC[C@@H]1CN1CCCC1)Cc1cc(C=O)ccn1
InChIInChI=1S/C23H34N4O4/c1-23(2,3)31-22(30)26(14-19-13-18(17-28)8-9-24-19)16-21(29)27-12-6-7-20(27)15-25-10-4-5-11-25/h8-9,13,17,20H,4-7,10-12,14-16H2,1-3H3/t20-/m1/s1
InChIKeyXNYCNGOXGQCQTC-HXUWFJFHSA-N
XLogP2.72
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 90375145
tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate
CID 90374985
tert-butyl N-[(Z)-2-[dimethyl(phenyl)silyl]but-2-enyl]-N-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 11374604
3-chloro-4-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]benzaldehyde
CID 142911634
tert-butyl (2R)-2-[(4-formyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 129493782
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
tert-butyl N-[2-[(2S)-2-(benzamidomethyl)piperidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)carbamate
CID 96522341
tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate
CID 97167031
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]piperidine-1-carboxylate
CID 71647571
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952
(E)-3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 131904981
[4-(pyridin-2-ylmethoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617548

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate (CID 90375150) is tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CC(=O)N1CCC[C@@H]1CN1CCCC1)Cc1cc(C=O)ccn1.
What is the InChIKey of tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is XNYCNGOXGQCQTC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-23(2,3)31-22(30)26(14-19-13-18(17-28)8-9-24-19)16-21(29)27-12-6-7-20(27)15-25-10-4-5-11-25/h8-9,13,17,20H,4-7,10-12,14-16H2,1-3H3/t20-/m1/s1.
What are the key properties of tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate?
tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 430.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-formyl-2-pyridinyl)methyl]-N-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 90375150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).