tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

C24H31ClN4O3 — CID 173074039

IUPACtert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCc1ccc(Cl)c(C(=O)Nc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)nc2)c1
InChIInChI=1S/C24H31ClN4O3/c1-6-16-7-9-20(25)19(13-16)22(30)27-17-8-10-21(26-14-17)29-12-11-18(15-29)28(5)23(31)32-24(2,3)4/h7-10,13-14,18H,6,11-12,15H2,1-5H3,(H,27,30)
InChIKeyYIFUSXNORJRZTN-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 173074039) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID173074039
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Nametert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCCc1ccc(Cl)c(C(=O)Nc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)nc2)c1
InChIInChI=1S/C24H31ClN4O3/c1-6-16-7-9-20(25)19(13-16)22(30)27-17-8-10-21(26-14-17)29-12-11-18(15-29)28(5)23(31)32-24(2,3)4/h7-10,13-14,18H,6,11-12,15H2,1-5H3,(H,27,30)
InChIKeyYIFUSXNORJRZTN-UHFFFAOYSA-N
XLogP5.00
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[5-[(4-butoxybenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
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ethyl 6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 86777154
6-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]pyridazine-3-carboxylic acid
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tert-butyl N-[1-[3-bromo-5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 123524511
tert-butyl N-methyl-N-[1-[4-[(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-methyl-N-[1-[4-[(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]phenyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
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N-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-4-(4-fluorophenyl)benzamide
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tert-butyl N-[1-(6-chloro-2-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 175640149
tert-butyl N-[1-[4-ethoxy-5-[(2-methylindazol-5-yl)carbamoyl]pyrimidin-2-yl]azetidin-3-yl]-N-methylcarbamate
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tert-butyl N-methyl-N-[(3R)-1-quinoxalin-2-ylpiperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 173074039) is tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is CCc1ccc(Cl)c(C(=O)Nc2ccc(N3CCC(N(C)C(=O)OC(C)(C)C)C3)nc2)c1.
What is the InChIKey of tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is YIFUSXNORJRZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-6-16-7-9-20(25)19(13-16)22(30)27-17-8-10-21(26-14-17)29-12-11-18(15-29)28(5)23(31)32-24(2,3)4/h7-10,13-14,18H,6,11-12,15H2,1-5H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 458.99 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[(2-chloro-5-ethylbenzoyl)amino]-2-pyridinyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 173074039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).