[(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid

C14H28N2O3 — CID 67251502

IUPAC[(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](CN)C[C@H]1CCCOC1)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-14(2,3)16(13(17)18)9-12(8-15)7-11-5-4-6-19-10-11/h11-12H,4-10,15H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyYJHBHAPHRZGOIE-NEPJUHHUSA-N
MW272.39 g/mol
LogP2.16
Rot. Bonds5

About [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid

[(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid (PubChem CID 67251502) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid
PubChem CID67251502
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name[(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C[C@H](CN)C[C@H]1CCCOC1)C(=O)O
InChIInChI=1S/C14H28N2O3/c1-14(2,3)16(13(17)18)9-12(8-15)7-11-5-4-6-19-10-11/h11-12H,4-10,15H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyYJHBHAPHRZGOIE-NEPJUHHUSA-N
XLogP2.16
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-amino-3-[(3R)-oxan-3-yl]propan-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 67251853
[1-amino-4,4-dimethyl-2-[[(3S)-oxan-3-yl]methyl]pentan-3-yl]carbamic acid
CID 67253327
[(1S)-1-cyano-2-(oxan-3-yl)ethyl]-methylcarbamic acid
CID 67079210
2-fluoro-3-(oxan-3-yl)propan-1-amine
CID 105431675
(2S)-2-fluoro-3-[(3S)-oxan-3-yl]propanoic acid
CID 129372190
4-amino-5-(oxan-3-yl)pentanoic acid
CID 63741616
[(2S)-1-amino-3-(oxepan-3-yl)propan-2-yl]carbamic acid
CID 69191542
[(2R)-2-amino-3-(oxolan-3-yl)propyl]-methylcarbamic acid
CID 68708714
3-amino-N,3-dimethyl-N-(oxan-3-ylmethyl)butanamide
CID 64677670
1-(oxan-3-yl)propan-2-amine
CID 63737520
2-(aminomethyl)-3-(oxolan-3-yl)propanoic acid
CID 62314712
2-amino-2-methyl-3-[methyl(oxan-3-ylmethyl)amino]propanoic acid
CID 63712672

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid?
The IUPAC name of [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid (CID 67251502) is [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid is CC(C)(C)N(C[C@H](CN)C[C@H]1CCCOC1)C(=O)O.
What is the InChIKey of [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid?
The InChIKey is YJHBHAPHRZGOIE-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-14(2,3)16(13(17)18)9-12(8-15)7-11-5-4-6-19-10-11/h11-12H,4-10,15H2,1-3H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid?
[(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid has a molecular weight of 272.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)-3-[(3R)-oxan-3-yl]propyl]-tert-butylcarbamic acid is sourced from PubChem (CID 67251502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).