cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C12H19N3O4 — CID 93377074

IUPACcis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCNC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)CC1
InChIInChI=1S/C12H19N3O4/c1-13-10(16)7-14-2-4-15(5-3-14)11(17)8-6-9(8)12(18)19/h8-9H,2-7H2,1H3,(H,13,16)(H,18,19)/t8-,9+/m1/s1
InChIKeyWOVROXXWOUVUIG-BDAKNGLRSA-N
MW269.30 g/mol
LogP-1.40
Rot. Bonds4

About cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 93377074) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID93377074
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Namecis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCNC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)CC1
InChIInChI=1S/C12H19N3O4/c1-13-10(16)7-14-2-4-15(5-3-14)11(17)8-6-9(8)12(18)19/h8-9H,2-7H2,1H3,(H,13,16)(H,18,19)/t8-,9+/m1/s1
InChIKeyWOVROXXWOUVUIG-BDAKNGLRSA-N
XLogP-1.40
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-[4-(2-methoxy-2-oxoethyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 93379447
2-[4-(bicyclo[2.2.1]heptane-2-carbonyl)piperazin-1-yl]-N-methylacetamide
CID 47124968
2-(4-propylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60792822
2-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60950003
2-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 54918475
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[4-(ethylcarbamoyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60953640
4-methyl-2-(4-prop-2-ynylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114390717
2-[4-[(2R,3R)-2-ethyloxane-3-carbonyl]piperazin-1-yl]-N-methylacetamide
CID 129492016
cis-(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 93311514
N-methyl-2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]acetamide
CID 60717609
N-methyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 60641709

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 93377074) is cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is CNC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C(=O)O)CC1.
What is the InChIKey of cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is WOVROXXWOUVUIG-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-13-10(16)7-14-2-4-15(5-3-14)11(17)8-6-9(8)12(18)19/h8-9H,2-7H2,1H3,(H,13,16)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of -1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93377074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).