tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate

C19H29N5O3 — CID 47040321

IUPACtert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(N3CCCC3)nc2)CC1
InChIInChI=1S/C19H29N5O3/c1-19(2,3)27-18(26)24-12-10-23(11-13-24)17(25)21-15-6-7-16(20-14-15)22-8-4-5-9-22/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,25)
InChIKeyCMHVGPACYFJVKB-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 47040321) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
PubChem CID47040321
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Nametert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(N3CCCC3)nc2)CC1
InChIInChI=1S/C19H29N5O3/c1-19(2,3)27-18(26)24-12-10-23(11-13-24)17(25)21-15-6-7-16(20-14-15)22-8-4-5-9-22/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,25)
InChIKeyCMHVGPACYFJVKB-UHFFFAOYSA-N
XLogP2.77
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl N-[6-(azepan-1-yl)-3-pyridinyl]carbamate
CID 113015925
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-[5-[(2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
CID 69454140
4-[2-(cyclopropylamino)-2-oxoethyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)piperazine-1-carboxamide
CID 167860273
N-[6-(azepan-1-yl)-3-pyridinyl]-2,2-dimethylpropanamide
CID 113015875
tert-butyl N-[(6-piperidin-1-yl-3-pyridinyl)amino]carbamate
CID 151643186
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl 4-[5-[(2,6-dioxopiperidin-3-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 146523656
2,2-dimethyl-4-oxo-4-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]butanoic acid
CID 65302404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate (CID 47040321) is tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Nc2ccc(N3CCCC3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is CMHVGPACYFJVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-19(2,3)27-18(26)24-12-10-23(11-13-24)17(25)21-15-6-7-16(20-14-15)22-8-4-5-9-22/h6-7,14H,4-5,8-13H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-pyrrolidin-1-yl-3-pyridinyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 47040321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).