2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide

C16H27N5O3 — CID 72855409

IUPAC2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide
SMILESCC(C)[C@H]1CN(Cc2nccn2C)C[C@@H]1NC(=O)COCC(N)=O
InChIInChI=1S/C16H27N5O3/c1-11(2)12-6-21(8-15-18-4-5-20(15)3)7-13(12)19-16(23)10-24-9-14(17)22/h4-5,11-13H,6-10H2,1-3H3,(H2,17,22)(H,19,23)/t12-,13+/m1/s1
InChIKeyDLTDPWCXPXGCOQ-OLZOCXBDSA-N
MW337.42 g/mol
LogP-0.51
Rot. Bonds8

About 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide

2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide (PubChem CID 72855409) has the molecular formula C16H27N5O3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide.

Molecular Properties

Compound Name2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide
PubChem CID72855409
Molecular FormulaC16H27N5O3
Molecular Weight337.42 g/mol
Exact Mass337.21
IUPAC Name2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide
SMILESCC(C)[C@H]1CN(Cc2nccn2C)C[C@@H]1NC(=O)COCC(N)=O
InChIInChI=1S/C16H27N5O3/c1-11(2)12-6-21(8-15-18-4-5-20(15)3)7-13(12)19-16(23)10-24-9-14(17)22/h4-5,11-13H,6-10H2,1-3H3,(H2,17,22)(H,19,23)/t12-,13+/m1/s1
InChIKeyDLTDPWCXPXGCOQ-OLZOCXBDSA-N
XLogP-0.51
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide?
The IUPAC name of 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide (CID 72855409) is 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide.
What is the SMILES notation for 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide?
The canonical SMILES for 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide is CC(C)[C@H]1CN(Cc2nccn2C)C[C@@H]1NC(=O)COCC(N)=O.
What is the InChIKey of 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide?
The InChIKey is DLTDPWCXPXGCOQ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H27N5O3/c1-11(2)12-6-21(8-15-18-4-5-20(15)3)7-13(12)19-16(23)10-24-9-14(17)22/h4-5,11-13H,6-10H2,1-3H3,(H2,17,22)(H,19,23)/t12-,13+/m1/s1.
What are the key properties of 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide?
2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide has a molecular weight of 337.42 g/mol, XLogP of -0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]amino]-2-oxoethoxy]acetamide is sourced from PubChem (CID 72855409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).