(1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid

C16H30N2O7 — CID 141253409

IUPAC(1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid
SMILESCC(C)C1[C@@H](O)[C@H](CN)[C@@H](CN)[C@@H]1O.O=C(O)C1(C(=O)O)CC(O)C1
InChIInChI=1S/C10H22N2O2.C6H8O5/c1-5(2)8-9(13)6(3-11)7(4-12)10(8)14;7-3-1-6(2-3,4(8)9)5(10)11/h5-10,13-14H,3-4,11-12H2,1-2H3;3,7H,1-2H2,(H,8,9)(H,10,11)/t6-,7-,9+,10+;/m1./s1
InChIKeyUSZIKKILQOQJAB-KHRSZWCGSA-N
MW362.42 g/mol
LogP-1.56
Rot. Bonds5

About (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid

(1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid (PubChem CID 141253409) has the molecular formula C16H30N2O7 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid
PubChem CID141253409
Molecular FormulaC16H30N2O7
Molecular Weight362.42 g/mol
Exact Mass362.21
IUPAC Name(1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid
SMILESCC(C)C1[C@@H](O)[C@H](CN)[C@@H](CN)[C@@H]1O.O=C(O)C1(C(=O)O)CC(O)C1
InChIInChI=1S/C10H22N2O2.C6H8O5/c1-5(2)8-9(13)6(3-11)7(4-12)10(8)14;7-3-1-6(2-3,4(8)9)5(10)11/h5-10,13-14H,3-4,11-12H2,1-2H3;3,7H,1-2H2,(H,8,9)(H,10,11)/t6-,7-,9+,10+;/m1./s1
InChIKeyUSZIKKILQOQJAB-KHRSZWCGSA-N
XLogP-1.56
TPSA187.33 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.42
LogP ≤ 5-1.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-1-(aminomethyl)-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 92851533
3-(aminomethyl)-3-propan-2-ylcyclobutan-1-ol
CID 115011555
2-(1-amino-3-propan-2-ylcyclobutyl)acetic acid
CID 103565035
trans-(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxylic acid
CID 97135622
1-ethyl-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 83826508
bicyclo[3.1.1]heptane-3,3-dicarboxylic acid
CID 71366048
[(4R,5R)-5-(aminomethyl)-2-ethyl-1,3-dioxolan-4-yl]methanamine;3-(2,2-dichloroacetyl)oxycyclobutane-1,1-dicarboxylic acid;platinum
CID 52913700
1-hydroxy-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 20515751
3-(aminomethyl)-3-methylcyclobutan-1-ol
CID 115011071
1-(2-methylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095026
1-[(2R)-1-amino-2-(aminomethyl)cyclopropyl]-2-methylpropan-1-one
CID 148728147
1-carbonochloridoyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 87815376

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid?
The IUPAC name of (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid (CID 141253409) is (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid is CC(C)C1[C@@H](O)[C@H](CN)[C@@H](CN)[C@@H]1O.O=C(O)C1(C(=O)O)CC(O)C1.
What is the InChIKey of (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid?
The InChIKey is USZIKKILQOQJAB-KHRSZWCGSA-N. The full InChI is InChI=1S/C10H22N2O2.C6H8O5/c1-5(2)8-9(13)6(3-11)7(4-12)10(8)14;7-3-1-6(2-3,4(8)9)5(10)11/h5-10,13-14H,3-4,11-12H2,1-2H3;3,7H,1-2H2,(H,8,9)(H,10,11)/t6-,7-,9+,10+;/m1./s1.
What are the key properties of (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid?
(1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid has a molecular weight of 362.42 g/mol, XLogP of -1.56, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5S)-4,5-bis(aminomethyl)-2-propan-2-ylcyclopentane-1,3-diol;3-hydroxycyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 141253409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).