cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid

C16H21N3O3 — CID 122065870

IUPACcis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(N2CCCC2)cn1
InChIInChI=1S/C16H21N3O3/c1-16(2)12(13(16)15(21)22)14(20)18-11-6-5-10(9-17-11)19-7-3-4-8-19/h5-6,9,12-13H,3-4,7-8H2,1-2H3,(H,21,22)(H,17,18,20)/t12-,13+/m1/s1
InChIKeyJSVBMKPWYBQHDG-OLZOCXBDSA-N
MW303.36 g/mol
LogP1.98
Rot. Bonds4

About cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122065870) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122065870
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(N2CCCC2)cn1
InChIInChI=1S/C16H21N3O3/c1-16(2)12(13(16)15(21)22)14(20)18-11-6-5-10(9-17-11)19-7-3-4-8-19/h5-6,9,12-13H,3-4,7-8H2,1-2H3,(H,21,22)(H,17,18,20)/t12-,13+/m1/s1
InChIKeyJSVBMKPWYBQHDG-OLZOCXBDSA-N
XLogP1.98
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-2,2-dimethyl-3-[[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122066179
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CID 113031088
N-[5-(azepan-1-yl)-2-pyridinyl]propanamide
CID 39072195
1-methylsulfonyl-N-(5-piperidin-1-yl-2-pyridinyl)piperidine-2-carboxamide
CID 60571418
N-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-pyridinyl]cyclopropanecarboxamide
CID 75420475
N-[5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-pyridinyl]cyclobutanecarboxamide
CID 84583872
(2R)-2-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)butanamide
CID 94809238
(2S)-2-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)butanamide
CID 94809239
4-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzamide
CID 32947923
1-amino-N-(5-piperidin-1-yl-2-pyridinyl)cyclohexane-1-carboxamide
CID 119855685
2-ethyl-N-(5-piperidin-1-yl-2-pyridinyl)butanamide
CID 113024566
(2S)-2-amino-4-methyl-N-(5-piperidin-1-yl-2-pyridinyl)pentanamide
CID 119855700

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 122065870) is cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(N2CCCC2)cn1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is JSVBMKPWYBQHDG-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-16(2)12(13(16)15(21)22)14(20)18-11-6-5-10(9-17-11)19-7-3-4-8-19/h5-6,9,12-13H,3-4,7-8H2,1-2H3,(H,21,22)(H,17,18,20)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[(5-pyrrolidin-1-yl-2-pyridinyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).