tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate

C14H28ClNO3 — CID 89318075

IUPACtert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)Cl
InChIInChI=1S/C14H28ClNO3/c1-8-10(2)13(16(6)15)11(18-7)9-12(17)19-14(3,4)5/h10-11,13H,8-9H2,1-7H3/t10-,11+,13-/m0/s1
InChIKeyALEPGHFSHVGPHT-LOWVWBTDSA-N
MW293.84 g/mol
LogP3.23
Rot. Bonds7

About tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate

tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate (PubChem CID 89318075) has the molecular formula C14H28ClNO3 and a molecular weight of 293.84 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
PubChem CID89318075
Molecular FormulaC14H28ClNO3
Molecular Weight293.84 g/mol
Exact Mass293.18
IUPAC Nametert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)Cl
InChIInChI=1S/C14H28ClNO3/c1-8-10(2)13(16(6)15)11(18-7)9-12(17)19-14(3,4)5/h10-11,13H,8-9H2,1-7H3/t10-,11+,13-/m0/s1
InChIKeyALEPGHFSHVGPHT-LOWVWBTDSA-N
XLogP3.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.23
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)-4-[chloro(methyl)amino]-3-methoxypentanoate
CID 89318052
tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate
CID 155120910
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
CID 126961489
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
CID 14730240
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669
tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptanoate
CID 118577819
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
tert-butyl (3R)-3-methylpentanoate
CID 158245009
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate?
The IUPAC name of tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate (CID 89318075) is tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate.
What is the SMILES notation for tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate?
The canonical SMILES for tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)Cl.
What is the InChIKey of tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate?
The InChIKey is ALEPGHFSHVGPHT-LOWVWBTDSA-N. The full InChI is InChI=1S/C14H28ClNO3/c1-8-10(2)13(16(6)15)11(18-7)9-12(17)19-14(3,4)5/h10-11,13H,8-9H2,1-7H3/t10-,11+,13-/m0/s1.
What are the key properties of tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate?
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate has a molecular weight of 293.84 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate is sourced from PubChem (CID 89318075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).