tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate

C11H22ClNO3 — CID 89318052

IUPACtert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)[C@H](C)N(C)Cl
InChIInChI=1S/C11H22ClNO3/c1-8(13(5)12)9(15-6)7-10(14)16-11(2,3)4/h8-9H,7H2,1-6H3/t8-,9+/m0/s1
InChIKeyIZUKHZFNPVCCIV-DTWKUNHWSA-N
MW251.75 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate

tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate (PubChem CID 89318052) has the molecular formula C11H22ClNO3 and a molecular weight of 251.75 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate
PubChem CID89318052
Molecular FormulaC11H22ClNO3
Molecular Weight251.75 g/mol
Exact Mass251.13
IUPAC Nametert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate
SMILESCO[C@H](CC(=O)OC(C)(C)C)[C@H](C)N(C)Cl
InChIInChI=1S/C11H22ClNO3/c1-8(13(5)12)9(15-6)7-10(14)16-11(2,3)4/h8-9H,7H2,1-6H3/t8-,9+/m0/s1
InChIKeyIZUKHZFNPVCCIV-DTWKUNHWSA-N
XLogP2.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.75
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635
tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
CID 126961489
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
CID 14730240
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate
CID 155120910
(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
tert-butyl 4-amino-3-methoxybutanoate
CID 102921115
CID 170586865
CID 170586865
tert-butyl (3R)-3-methylpentanoate
CID 158245009
tert-butyl (3S)-3-(methoxymethyl)-4-methylpentanoate
CID 123336860

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate?
The IUPAC name of tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate (CID 89318052) is tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate is CO[C@H](CC(=O)OC(C)(C)C)[C@H](C)N(C)Cl.
What is the InChIKey of tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate?
The InChIKey is IZUKHZFNPVCCIV-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H22ClNO3/c1-8(13(5)12)9(15-6)7-10(14)16-11(2,3)4/h8-9H,7H2,1-6H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate?
tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate has a molecular weight of 251.75 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate is sourced from PubChem (CID 89318052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).