(2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide

C12H22N2O2 — CID 80721257

IUPAC(2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NC1CC2CCC1O2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)10(13)11(15)14-8-6-7-4-5-9(8)16-7/h7-10H,4-6,13H2,1-3H3,(H,14,15)/t7?,8?,9?,10-/m1/s1
InChIKeyNUIMWYIEVIXXLB-SYZWKDNESA-N
MW226.32 g/mol
LogP0.80
Rot. Bonds2

About (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide

(2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide (PubChem CID 80721257) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
PubChem CID80721257
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
SMILESCC(C)(C)[C@H](N)C(=O)NC1CC2CCC1O2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)10(13)11(15)14-8-6-7-4-5-9(8)16-7/h7-10H,4-6,13H2,1-3H3,(H,14,15)/t7?,8?,9?,10-/m1/s1
InChIKeyNUIMWYIEVIXXLB-SYZWKDNESA-N
XLogP0.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80721261
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268
3-amino-2,2,3-trimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
CID 80721255
2-chloro-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131155558
2-amino-3-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide;hydrochloride
CID 120992551
2-carbamothioyl-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide
CID 80719880
2,2-dimethyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)-3-oxopropanoic acid
CID 82821881
N-[(1R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]acetamide
CID 91023793
2-amino-N-(2-bicyclo[2.2.1]heptanyl)-3,3-dimethylbutanamide
CID 77045509
tert-butyl N-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
CID 97052837
2-amino-3,3,3-trifluoro-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80719983
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide (CID 80721257) is (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide is CC(C)(C)[C@H](N)C(=O)NC1CC2CCC1O2.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide?
The InChIKey is NUIMWYIEVIXXLB-SYZWKDNESA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)10(13)11(15)14-8-6-7-4-5-9(8)16-7/h7-10H,4-6,13H2,1-3H3,(H,14,15)/t7?,8?,9?,10-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide?
(2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide has a molecular weight of 226.32 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)butanamide is sourced from PubChem (CID 80721257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).