trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate

C12H23NO3 — CID 155327795

IUPACtrans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC[C@H](O)[C@@H](N)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)8-5-4-6-10(14)9(13)7-8/h8-10,14H,4-7,13H2,1-3H3/t8?,9-,10-/m0/s1
InChIKeyMSUGPDIYHZZRTA-AGROOBSYSA-N
MW229.32 g/mol
LogP1.21
Rot. Bonds1

About trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate

trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate (PubChem CID 155327795) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate
PubChem CID155327795
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametrans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC[C@H](O)[C@@H](N)C1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)8-5-4-6-10(14)9(13)7-8/h8-10,14H,4-7,13H2,1-3H3/t8?,9-,10-/m0/s1
InChIKeyMSUGPDIYHZZRTA-AGROOBSYSA-N
XLogP1.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
tert-butyl (3R)-3-aminocyclopentane-1-carboxylate
CID 121277242
tert-butyl cyclododecanecarboxylate
CID 154013086
1-O-tert-butyl 3-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984015
tert-butyl cyclopropanecarboxylate
CID 157212632
1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate
CID 71032749
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl (1S,3R,4S)-3-[[[(1R,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-4-hydroxycyclopentane-1-carboxylate
CID 124862767
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891
trans-tert-butyl (1R,3R)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 129405365

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate?
The IUPAC name of trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate (CID 155327795) is trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate is CC(C)(C)OC(=O)C1CCC[C@H](O)[C@@H](N)C1.
What is the InChIKey of trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate?
The InChIKey is MSUGPDIYHZZRTA-AGROOBSYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)8-5-4-6-10(14)9(13)7-8/h8-10,14H,4-7,13H2,1-3H3/t8?,9-,10-/m0/s1.
What are the key properties of trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate?
trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (3S,4S)-3-amino-4-hydroxycycloheptane-1-carboxylate is sourced from PubChem (CID 155327795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).