N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

C16H23N3O3 — CID 98184565

IUPACN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESC[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H23N3O3/c1-10(13-9-11-2-3-12(13)8-11)17-14(20)4-6-19-7-5-15(21)18-16(19)22/h5,7,10-13H,2-4,6,8-9H2,1H3,(H,17,20)(H,18,21,22)/t10-,11+,12+,13+/m0/s1
InChIKeyUSKHDVXOKRLKAH-UMSGYPCISA-N
MW305.38 g/mol
LogP0.87
Rot. Bonds5

About N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (PubChem CID 98184565) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
PubChem CID98184565
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESC[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C16H23N3O3/c1-10(13-9-11-2-3-12(13)8-11)17-14(20)4-6-19-7-5-15(21)18-16(19)22/h5,7,10-13H,2-4,6,8-9H2,1H3,(H,17,20)(H,18,21,22)/t10-,11+,12+,13+/m0/s1
InChIKeyUSKHDVXOKRLKAH-UMSGYPCISA-N
XLogP0.87
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 51210850
1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79323893
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 54924868
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
CID 108808723
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[3-[[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-oxopropyl]sulfanylpropanamide
CID 100726421
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 98224351
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(1-methylindol-3-yl)propanamide
CID 124828756
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 98682052
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenoxy)propanamide
CID 108802886
3-(2,4-dioxopyrimidin-1-yl)-N-[(1-propan-2-ylpyrrolidin-2-yl)methyl]propanamide
CID 77081382

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The IUPAC name of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (CID 98184565) is N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.
What is the SMILES notation for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The canonical SMILES for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is C[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The InChIKey is USKHDVXOKRLKAH-UMSGYPCISA-N. The full InChI is InChI=1S/C16H23N3O3/c1-10(13-9-11-2-3-12(13)8-11)17-14(20)4-6-19-7-5-15(21)18-16(19)22/h5,7,10-13H,2-4,6,8-9H2,1H3,(H,17,20)(H,18,21,22)/t10-,11+,12+,13+/m0/s1.
What are the key properties of N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide has a molecular weight of 305.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is sourced from PubChem (CID 98184565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).